Multiscale modeling approach to stress corrosion cracking

Ismail Tirtom, Nishith Kumar Das, Ken Suzuki, Kazuhiro Ogawa, Tetsuo Shoji

Research output: Chapter in Book/Report/Conference proceedingConference contribution

3 Citations (Scopus)


An efficient multiscale modeling framework is proposed for the Stress corrosion cracking (SCC) problem. SCC is an important phenomenon for the reliability of nuclear power plants. SCC is affected by mechanical, environmental, and material factors; therefore, understanding the mechanism considering all the factors becomes important for safety and estimating plant lfetime. The large expense and length of time required to make systematic experiments unpractical. In addition, it is nearly impossible to observe all of the related factors in experiments, because the main crack mechanism works in a very tiny area near the crack tip. In addition, an oxide layer covers the crack surface and the crack volume fills with water, which has a dfferent chemical composition than flowing water. Eventually, material properties and chemical interactions can vary with dfferent loading conditions. Nevertheless, it is important to develop dfferent numerical simulation methods to apply to corrosion or stress corrosion problems. Atomic level simulation methods, which have recently become one of the important tools in computational material simulations, are promising to elucidate mechanisms of SCC. However, atomic simulation methods are limited in length and time-scale, and it seems that this problem will not be overcome in the near future. Hence, they should be connected to the larger scale methods to handle large-scale problems such as SCC. In this study, we propose an efficient way of constructing a multiscale-modeling frameworkfor the SCC problem. Our approach covers both chemistry and continuum mechanics. We built a CT-specimen model using our approach. The macroscale FEM CT-specimen model supplies the necessaly boundaiy conditions for the Quasi-continuum (QC) method near the crack tip area at the micrometer scale. The QC-method is a concurrent method, which combines continuum and atomistic methods. Finally, the obtained deformed crack tip atomic configuration was used in Quantum Chemical Molecular Dynamics (QCMD) simulations to observe chemical reactions between metal atoms and inserted water molecules. This method is very effective in clarifying the reaction mechanisms because it can simulate the chemical reaction dynamics by considering the electrons interacting with each other and with atomic nuclei. We performed QCMD simulations by using the Colors code developed at Tohoku University. Therefore, the method considers macroscale effects by FEM micro-structural effects by the QC method, and chemical reactions by QCMD.

Original languageEnglish
Title of host publicationAmerican Nuclear Society - International Conference on Advances in Nuclear Power Plants, ICAPP 2008
Number of pages9
Publication statusPublished - 2008
EventInternational Conference on Advances in Nuclear Power Plants, ICAPP 2008 - Anaheim, CA, United States
Duration: 2008 Jun 82008 Jun 12

Publication series

NameInternational Conference on Advances in Nuclear Power Plants, ICAPP 2008


OtherInternational Conference on Advances in Nuclear Power Plants, ICAPP 2008
Country/TerritoryUnited States
CityAnaheim, CA

ASJC Scopus subject areas

  • Fuel Technology
  • Nuclear Energy and Engineering


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